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-2.3977 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3461 3.8593 -0.8351 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8683 0.8566 1.8797 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0401 0.9767 -0.3408 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3265 1.1118 1.3847 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3291 -1.8190 -0.5780 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6063 -2.1394 -1.0102 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6039 1.5955 -1.5757 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1210 0.8979 -2.2518 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5557 -0.1507 -1.9106 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9970 -1.1659 1.2424 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7125 -2.3610 0.4169 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3228 -1.4086 1.8610 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0994 -3.1560 2.8436 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7374 -3.6321 2.4021 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9936 -5.1450 0.3655 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2382 -7.3405 -0.4683 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0338 -8.1171 0.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5378 -6.7120 1.4612 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2677 -4.5826 2.2906 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7265 -1.3917 -2.4185 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0541 -2.3238 -1.5166 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7680 -3.1697 -2.3946 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 14 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 9 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 29 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 2 0 0 0 0 40 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 2 0 0 0 0 53 54 1 0 0 0 0 54 55 2 0 0 0 0 55 56 1 0 0 0 0 56 57 2 0 0 0 0 49 58 1 0 0 0 0 58 59 1 0 0 0 0 58 60 1 0 0 0 0 60 61 2 0 0 0 0 60 5 1 0 0 0 0 36 31 1 0 0 0 0 57 52 1 0 0 0 0 1 62 1 0 0 0 0 1 63 1 0 0 0 0 1 64 1 0 0 0 0 2 65 1 0 0 0 0 2 66 1 0 0 0 0 3 67 1 1 0 0 0 4 68 1 0 0 0 0 4 69 1 0 0 0 0 4 70 1 0 0 0 0 5 71 1 6 0 0 0 6 72 1 0 0 0 0 9 73 1 1 0 0 0 10 74 1 0 0 0 0 13 75 1 0 0 0 0 14 76 1 1 0 0 0 15 77 1 0 0 0 0 15 78 1 0 0 0 0 16 79 1 6 0 0 0 17 80 1 0 0 0 0 17 81 1 0 0 0 0 17 82 1 0 0 0 0 18 83 1 0 0 0 0 18 84 1 0 0 0 0 18 85 1 0 0 0 0 21 86 1 0 0 0 0 22 87 1 0 0 0 0 22 88 1 0 0 0 0 23 89 1 0 0 0 0 23 90 1 0 0 0 0 24 91 1 0 0 0 0 24 92 1 0 0 0 0 25 93 1 0 0 0 0 25 94 1 0 0 0 0 26 95 1 0 0 0 0 29 96 1 6 0 0 0 30 97 1 0 0 0 0 30 98 1 0 0 0 0 32 99 1 0 0 0 0 33100 1 0 0 0 0 34101 1 0 0 0 0 35102 1 0 0 0 0 36103 1 0 0 0 0 37104 1 0 0 0 0 40105 1 1 0 0 0 41106 1 0 0 0 0 41107 1 0 0 0 0 43108 1 0 0 0 0 43109 1 0 0 0 0 46110 1 0 0 0 0 46111 1 0 0 0 0 46112 1 0 0 0 0 49113 1 1 0 0 0 50114 1 0 0 0 0 50115 1 0 0 0 0 51116 1 0 0 0 0 51117 1 0 0 0 0 53118 1 0 0 0 0 54119 1 0 0 0 0 55120 1 0 0 0 0 56121 1 0 0 0 0 57122 1 0 0 0 0 59123 1 0 0 0 0 59124 1 0 0 0 0 59125 1 0 0 0 0 M END > NP0014323 > NP-MRD > [H]OC(=O)[C@]([H])(N([H])C(=O)N([H])[C@]1([H])C(=O)N([H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@@]([H])(C(=O)N(C([H])([H])[H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] > InChI=1S/C44H64N8O9/c1-7-28(4)37-42(58)51(5)34(22-21-29-16-10-8-11-17-29)41(57)52(6)35(26-36(45)53)40(56)47-32(25-30-18-12-9-13-19-30)38(54)46-23-15-14-20-31(39(55)50-37)48-44(61)49-33(43(59)60)24-27(2)3/h8-13,16-19,27-28,31-35,37H,7,14-15,20-26H2,1-6H3,(H2,45,53)(H,46,54)(H,47,56)(H,50,55)(H,59,60)(H2,48,49,61)/t28-,31+,32+,33-,34-,35-,37+/m1/s1 > CJKWSQVHLFUWJD-UHFFFAOYSA-N > C44H64N8O9 > 849.043 > 848.479625673 > 9 > 125 > 90.84471757198867 > 0 > 7 > 0 > 0 > (2R)-2-({[(3S,6R,9R,12S,15S)-3-benzyl-12-[(2R)-butan-2-yl]-6-(carbamoylmethyl)-7,10-dimethyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentaazacyclononadecan-15-yl]carbamoyl}amino)-4-methylpentanoic acid > 2.14 > 2.2832220613333343 > -4.95 > 1 > 3 > -1 > 12.058680675936449 > 3.881333126231049 > 249.44000000000003 > 226.15509999999998 > 14 > 0 > 9.46e-03 g/l > (2R)-2-({[(3S,6R,9R,12S,15S)-3-benzyl-12-[(2R)-butan-2-yl]-6-(carbamoylmethyl)-7,10-dimethyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentaazacyclononadecan-15-yl]carbamoyl}amino)-4-methylpentanoic acid > 0 > NP0014323 > Anabaenopeptin 848 $$$$